logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02042649

 MMsINC code: MMs02863675
Type: Ionized
Formula: C18H27ClN3+
SMILES:   Clc1cc2nc(NC(CCC[NH+](CC)CC)C)ccc2cc1
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)20-18-11-9-15-8-10-16(19)13-17(15)21-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+1/t14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=31.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -4.0741  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130502  Sterimol/B1: 2.16882  Sterimol/B2: 3.51555  Sterimol/B3: 6.67668
  Sterimol/B4: 8.00699  Sterimol/L: 15.9842 
 
 Surface and Volume Properties
  Accessible surface: 634.397  Positive charged surface: 404.636  Negative charged surface: 224.303  Volume: 340.125
  Hydrophobic surface: 523.223  Hydrophilic surface: 111.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02863674
PUBCHEM-ZINC02042649